[3-chloro-5-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 75661
• Molecular Formular: C11H13BClNO4
• Molecular Mass: 269.48922
• Monoisotopic Mass: 269.06261598
• SMILES: Clc1cc(cc(c1)C(=O)N1CCOCC1)B(O)O
• Canonical SMILES: Clc1cc(cc(c1)B(O)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H13BClNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2
• InChIKey: ZXFMDBGQTVWQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 3-Chloro-5-(morpholin-4-ylcarbonyl)benzeneboronic acid; (3-Chloro-5-(morpholine-4-carbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-55-7
• MDL Number: MFCD09800860
• PubChem SID: 162040579
• PubChem CID: 44118788

CALCULATED PROPERTIES

• Acid pKa: 8.504795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.958873
• LogD (pH = 7.4): 0.926627
• Log P: 0.9593
• Molar Refractivity: 63.3546 cm^3
• Polarizability: 25.655977 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%